mFile = /scratch/qctk/qctk_2010.04.29/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Fri Apr 30 17:37:19 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment !==------------------------------------------------== ! E(B3LYP) = -109.56734420 !==------------------------------------------------== ! Ec_MP2(aaaa) = -0.0769237708 ! Ec_MP2(abab) = -0.4581529011 ! Ec_MP2(bbbb) = -0.0769237708 !==------------------------------------------------== ! E(XYG3) = -109.53257746 ! E(XYGJ-OS) = -109.29924970 ! E(L-XYGJ-OS) = -109.29927676 !==------------------------------------------------== $end $molecule 0 1 N 0.00000000 0.00000000 0.54777500 N 0.00000000 0.00000000 -0.54777500 $end $rem exchange = xyg3 basis = 6-311+G(3df,2p) time_mp2 = true $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 0.547775 2 N 0.000000 0.000000 -0.547775 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.6681879688 hartrees There are 7 alpha and 7 beta electrons Requested basis set is 6-311+G(3df,2p) There are 18 shells and 78 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) N ( 1) N ( 2) 1.095550 A cutoff of 1.0D-08 yielded 171 shell pairs There are 3231 function pairs ( 4323 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 8.05E-05 Q-Chem warning in module mkSTV.C, line 203: Overlap eigenvalue is smaller than square root of threshold Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.7355675211 5.75E-02 2 -109.5645069897 2.23E-03 3 -109.5662615497 1.30E-03 4 -109.5673058622 1.63E-04 5 -109.5673447495 1.89E-05 6 -109.5673442015 3.06E-06 Convergence criterion met --------------------------------------- B3LYP orbitals are now ready for the XYG3 calculation. XYG3 energy = Exch (0.8033 HF - 0.0140 Slater + 0.2107 Becke88) + Corr (0.6789 LYP + 0.3211 MP2) SCF time: CPU 4.91 s wall 9.88 s Components of the MP2 correlation energy: aaaa correlation energy = -0.0769237708 au abab correlation energy = -0.4581529011 au bbbb correlation energy = -0.0769237708 au singles contribution not yet available for XYG3 Total XYG3 total energy = -109.5325774669 au cdman primp2 timing 4.805 seconds Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.423 -14.421 -1.135 -0.561 -0.475 -0.475 -0.440 -- Virtual -- -0.037 -0.037 0.062 0.079 0.091 0.091 0.139 0.173 0.173 0.244 0.424 0.424 0.491 0.559 0.621 0.621 0.668 0.696 0.696 0.748 0.748 0.754 0.799 0.799 1.013 1.013 1.090 1.409 1.685 2.030 2.030 2.080 2.080 2.465 2.465 2.480 2.916 2.916 3.184 3.269 3.269 3.317 3.317 3.457 3.648 3.648 3.766 3.766 3.788 3.788 4.109 4.109 4.443 4.550 4.550 5.254 5.519 5.836 5.836 9.948 9.950 10.059 10.151 10.152 10.216 10.216 10.915 10.915 11.420 35.246 38.159 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.000233 2 N 0.000233 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -0.0011 Tot 0.0011 Quadrupole Moments (Debye-Ang) XX -10.3521 XY 0.0000 YY -10.3521 XZ 0.0000 YZ 0.0000 ZZ -11.8011 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -0.0002 XYZ 0.0000 YYZ -0.0002 XZZ 0.0000 YZZ 0.0000 ZZZ -0.0005 Hexadecapole Moments (Debye-Ang^3) XXXX -9.2604 XXXY 0.0000 XXYY -3.0868 XYYY 0.0000 YYYY -9.2604 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.4704 XYZZ 0.0000 YYZZ -6.4704 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.1071 ----------------------------------------------------------------- Total job time: 15.40s(wall), 7.49s(cpu) Fri Apr 30 17:37:34 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 2 of 3 ************************************************************* mFile = /scratch/qctk/qctk_2010.04.29/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Fri Apr 30 17:37:37 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 N 0.00000000 0.00000000 0.54777500 N 0.00000000 0.00000000 -0.54777500 $end $rem exchange = xygjos basis = 6-311+G(3df,2p) aux_basis = rimp2-cc-pVtZ purecart = 1111 time_mp2 = true $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 0.547775 2 N 0.000000 0.000000 -0.547775 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.6681879688 hartrees There are 7 alpha and 7 beta electrons Q-Chem warning in module BasisType.C, line 1138: You are not using the predefined 5D/6D in this basis set. Requested basis set is 6-311+G(3df,2p) There are 18 shells and 78 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) N ( 1) N ( 2) 1.095550 Requested basis set is rimp2-cc-pVTZ There are 46 shells and 162 basis functions A cutoff of 1.0D-08 yielded 171 shell pairs There are 3231 function pairs ( 4323 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 8.05E-05 Q-Chem warning in module mkSTV.C, line 203: Overlap eigenvalue is smaller than square root of threshold Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.7355675211 5.75E-02 2 -109.5645069897 2.23E-03 3 -109.5662615497 1.30E-03 4 -109.5673058622 1.63E-04 5 -109.5673447495 1.89E-05 6 -109.5673442015 3.06E-06 Convergence criterion met --------------------------------------- B3LYP orbitals are now ready for the XYGJ-OS calculation. XYGJ-OS energy = Exch (0.7731 HF + 0.2269 Slater) + Corr (0.2754 LYP + 0.2309 VWN1RPA + 0.4264 OS-MP2) SCF time: CPU 4.84 s wall 9.73 s Entering Scaled Opposite Spin MP2 NBasAux in rimp2.F = 162 OS-MP2 job begins now... SOS scaling factor = 1.3 Form (P|Q)**(-1/2)... Entering AOints Job = 9 Form (ia|P)... Form BiaQ = (ia|P)*(P|Q)**(-1/2)... Laplace quadrature loop begins Laplace point 1: correlation energy = -0.0636321184 Laplace point 2: correlation energy = -0.0965227237 Laplace point 3: correlation energy = -0.1367367680 Laplace point 4: correlation energy = -0.1112920382 Laplace point 5: correlation energy = -0.0449215927 Laplace point 6: correlation energy = -0.0050591459 Laplace point 7: correlation energy = -0.0000266673 singles contribution not yet available for XYGJ-OS Total OS-MP2 correlation energy = -0.4581910543 Total XYGJ-OS energy = -109.2992497007 ------------------------------------------------------------------------------ SOSMP2 : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ Form inv (P|Q) 0.3800E-01 (11.7) 0.1000E-05 (25.0) 0.6800E-01 (10.4) Form (ia|P) 0.1440E+00 (44.3) 0.1000E-05 (25.0) 0.2642E+00 (40.3) Form BiaQ 0.1500E-01 ( 4.6) 0.1000E-05 (25.0) 0.4534E-01 ( 6.9) LP orbitals 0.2500E-01 ( 7.7) 0.1000E-05 (25.0) 0.5342E-01 ( 8.1) Form X(PQ) 0.6599E-01 (20.3) 0.0000E+00 ( 0.0) 0.9654E-01 (14.7) Increment EMP2 0.3000E-01 ( 9.2) 0.0000E+00 ( 0.0) 0.8952E-01 (13.7) ------------------------------------------------------------------------------ Grand Totals 0.3250E+00 0.4000E-05 0.6557E+00 ------------------------------------------------------------------------------ cdman primp2 timing 0.656 seconds Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.423 -14.421 -1.135 -0.561 -0.475 -0.475 -0.440 -- Virtual -- -0.037 -0.037 0.062 0.079 0.091 0.091 0.139 0.173 0.173 0.244 0.424 0.424 0.491 0.559 0.621 0.621 0.668 0.696 0.696 0.748 0.748 0.754 0.799 0.799 1.013 1.013 1.090 1.409 1.685 2.030 2.030 2.080 2.080 2.465 2.465 2.480 2.916 2.916 3.184 3.269 3.269 3.317 3.317 3.457 3.648 3.648 3.766 3.766 3.788 3.788 4.109 4.109 4.443 4.550 4.550 5.254 5.519 5.836 5.836 9.948 9.950 10.059 10.151 10.152 10.216 10.216 10.915 10.915 11.420 35.246 38.159 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.000233 2 N 0.000233 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -0.0011 Tot 0.0011 Quadrupole Moments (Debye-Ang) XX -10.3521 XY 0.0000 YY -10.3521 XZ 0.0000 YZ 0.0000 ZZ -11.8011 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -0.0002 XYZ 0.0000 YYZ -0.0002 XZZ 0.0000 YZZ 0.0000 ZZZ -0.0005 Hexadecapole Moments (Debye-Ang^3) XXXX -9.2604 XXXY 0.0000 XXYY -3.0868 XYYY 0.0000 YYYY -9.2604 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.4704 XYZZ 0.0000 YYZZ -6.4704 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.1071 ----------------------------------------------------------------- Total job time: 11.16s(wall), 5.35s(cpu) Fri Apr 30 17:37:48 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ... ************************************************************* Job 3 of 3 ************************************************************* mFile = /scratch/qctk/qctk_2010.04.29/bin/mpi/machines Process 0 of 1 is on amdman1.q-chem.com - thread support 1 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Fri Apr 30 17:37:52 2010 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 N 0.00000000 0.00000000 0.54777500 N 0.00000000 0.00000000 -0.54777500 $end $rem exchange = lxygjos omega = 200 basis = 6-311+G(3df,2p) aux_basis = rimp2-cc-pVtZ purecart = 1111 time_mp2 = true $end -------------------------------------------------------------- Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 N 0.000000 0.000000 0.547775 2 N 0.000000 0.000000 -0.547775 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 23.6681879688 hartrees There are 7 alpha and 7 beta electrons Q-Chem warning in module BasisType.C, line 1138: You are not using the predefined 5D/6D in this basis set. Requested basis set is 6-311+G(3df,2p) There are 18 shells and 78 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Angstroms) N ( 1) N ( 2) 1.095550 Requested basis set is rimp2-cc-pVTZ There are 46 shells and 162 basis functions A cutoff of 1.0D-08 yielded 171 shell pairs There are 3231 function pairs ( 4323 Cartesian) Evaluating contribution to one-electron hamiltonian from nuclear Smallest overlap matrix eigenvalue = 8.05E-05 Q-Chem warning in module mkSTV.C, line 203: Overlap eigenvalue is smaller than square root of threshold Multipole matrices computed through 2nd order Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88 Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -109.7355675211 5.75E-02 2 -109.5645069897 2.23E-03 3 -109.5662615497 1.30E-03 4 -109.5673058622 1.63E-04 5 -109.5673447495 1.89E-05 6 -109.5673442015 3.06E-06 Convergence criterion met --------------------------------------- B3LYP orbitals are now ready for the XYGJ-OS calculation. XYGJ-OS energy = Exch (0.7731 HF + 0.2269 Slater) + Corr (0.2754 LYP + 0.2309 VWN1RPA + 0.4264 OS-MP2) SCF time: CPU 4.90 s wall 9.84 s Compute (P|Q) with a full Coulomb operator Entering AOints ******* Local SOS-MP2 is performed ******** omega = 200 local cutoff used for (inu|K) = 1.000000000000001E-006 local cutoff used for (ia|K) = 5.000000000000003E-006 local cutoff used for CiaK = 5.000000000000003E-006 Compute (P|Q)**(-1) with an attenuated Coulomb metric Entering AOints Job = 10 Boys Localization complete after 5 iterations. Get virtual projection matrix Scale MO coefficients Perform step12 -- 1st transformation only 2nd AO2MO transformation + Form CiaQ Make compact CiaQ array on disk... Laplace time from now on Laplace point 1: correlation energy = -0.0636305446 Laplace point 2: correlation energy = -0.0965195949 Laplace point 3: correlation energy = -0.1367403373 Laplace point 4: correlation energy = -0.1113211856 Laplace point 5: correlation energy = -0.0449539450 Laplace point 6: correlation energy = -0.0050622528 Laplace point 7: correlation energy = -0.0000266638 Total (local) OS-MP2 correlation energy = -0.4582545240 Total Local XYGJ-OS energy = -109.2992767615 cdman primp2 timing 1.634 seconds Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -14.423 -14.421 -1.135 -0.561 -0.475 -0.475 -0.440 -- Virtual -- -0.037 -0.037 0.062 0.079 0.091 0.091 0.139 0.173 0.173 0.244 0.424 0.424 0.491 0.559 0.621 0.621 0.668 0.696 0.696 0.748 0.748 0.754 0.799 0.799 1.013 1.013 1.090 1.409 1.685 2.030 2.030 2.080 2.080 2.465 2.465 2.480 2.916 2.916 3.184 3.269 3.269 3.317 3.317 3.457 3.648 3.648 3.766 3.766 3.788 3.788 4.109 4.109 4.443 4.550 4.550 5.254 5.519 5.836 5.836 9.948 9.950 10.059 10.151 10.152 10.216 10.216 10.915 10.915 11.420 35.246 38.159 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.000233 2 N 0.000233 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -0.0011 Tot 0.0011 Quadrupole Moments (Debye-Ang) XX -10.3521 XY 0.0000 YY -10.3521 XZ 0.0000 YZ 0.0000 ZZ -11.8011 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -0.0002 XYZ 0.0000 YYZ -0.0002 XZZ 0.0000 YZZ 0.0000 ZZZ -0.0005 Hexadecapole Moments (Debye-Ang^3) XXXX -9.2604 XXXY 0.0000 XXYY -3.0868 XYYY 0.0000 YYYY -9.2604 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -6.4704 XYZZ 0.0000 YYZZ -6.4704 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.1071 ----------------------------------------------------------------- Total job time: 12.11s(wall), 5.91s(cpu) Fri Apr 30 17:38:04 2010 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...